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PUBCHEM-ZINC05837464

 MMsINC code: MMs03408788
Type: Neutral
Formula: C6H12N2O2
SMILES:   O=C(N)C(NC=O)CCC
InChI:   InChI=1/C6H12N2O2/c1-2-3-5(6(7)10)8-4-9/h4-5H,2-3H2,1H3,(H2,7,10)(H,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=15.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: -0.98215  SlogP: -0.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133721  Sterimol/B1: 2.73065  Sterimol/B2: 3.03657  Sterimol/B3: 4.12455
  Sterimol/B4: 4.69499  Sterimol/L: 9.7596 
 
 Surface and Volume Properties
  Accessible surface: 337.812  Positive charged surface: 238.95  Negative charged surface: 98.8626  Volume: 143
  Hydrophobic surface: 145.348  Hydrophilic surface: 192.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.